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Compound Detail

CHEMBL450398

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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450398
Phase Preclinical
Structure Type MOL
InChI Key OIIVAUPRMHYHRI-IAKKQPNNSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

724.4
MW (Da)
7.98
ALogP
9
HBA
2
HBD
115.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H58ClN3O6
MW 724.38
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness 1.21

Activity Summary

IC50 8 meas. best 7.94
Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.94 7.7567 11.4 6
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.42 5.21 3800.0 2
Botulinum neurotoxin type A
CHEMBL5192
 Ki 5.16 5.16 6990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.38 nM 7.94 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 18637666
Plasmodium falciparum IC50 = 11.38 nM 7.94 Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... 24742203
Plasmodium falciparum IC50 = 16.87 nM 7.77 Antimalarial activity against chloroquine,mefloquine-sensitive Plasmodium falcip... 18637666
Plasmodium falciparum IC50 = 16.87 nM 7.77 Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... 24742203
Plasmodium falciparum IC50 = 27.74 nM 7.56 Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 18637666
Plasmodium falciparum IC50 = 27.74 nM 7.56 Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... 24742203
Botulinum neurotoxin type A IC50 = 3800.0 nM 5.42 Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... 24742203
Botulinum neurotoxin type A Ki = 6990.0 nM 5.16 Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... 24742203
Botulinum neurotoxin type A IC50 = 10000.0 nM 5.0 Inhibition of Clostridium botulinum neurotoxin serotype A light chain metallopro... 18637666

Literature References

PubMed DOI Target Context # Activities
24742203 10.1021/jm500033r Plasmodium falciparum 8
18637666 10.1021/jm800737y Plasmodium falciparum 6
24742203 10.1021/jm500033r Botulinum neurotoxin type A 3
18637666 10.1021/jm800737y Unchecked 2
18637666 10.1021/jm800737y Botulinum neurotoxin type A 1

Data from ChEMBL 36 via Core Engine